| 3D | Three-dimensional |
| 5-FU | Five-fluorouracil |
| ACPYPE | Ante-Chamber Python Parser interface |
| CHPC | Center for high performance computing |
| CPU | Central processing unit |
| DPD | Dihydropyrimidine dehydrogenase |
| FAD | Flavin adenine dinucleotide |
| FMN | Flavin mononucleotide |
| MCBP | Metal center parameter builder |
| MD | Molecular dynamics |
| MM | Molecular mechanics |
| NADP | Nicotinamide adenine dinucleotide phosphate |
| PBC | Periodic boundary conditions |
| PDB | Protein Data bank |
| PME | Particle mesh Ewald |
| RESP | Restricted electrostatic potential |
| QM | Quantum mechanics |
| URF | Five fluorouracil |
| VFFDT | Visual force field derivation toolkit |
| WT | Wild type |